9-[4,5-dimethoxy-2-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

Details

• Internal ID: b494c641-10e5-40ba-96c4-da2e410c0e02
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 9-[4,5-dimethoxy-2-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
• InChI: InChI=1S/C43H52N2O10/c1-44-14-12-25-28(21-36(49-6)41(52-9)39(25)50-7)29(44)17-24-19-32(46-3)34(48-5)22-31(24)55-35-18-23-16-30-37-26(13-15-45(30)2)40(51-8)43(54-11)42(53-10)38(37)27(23)20-33(35)47-4/h18-22,29-30H,12-17H2,1-11H3
• InChI Key: NMCGVMFQTRAOOV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₂N₂O₁₀
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.36219586 g/mol
• Topological Polar Surface Area (TPSA): 98.80 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 7.08
• H-Bond Acceptor: 12
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9128	91.28%
Caco-2	-	0.7069	70.69%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5564	55.64%
OATP2B1 inhibitior	-	0.8431	84.31%
OATP1B1 inhibitior	+	0.8415	84.15%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9948	99.48%
P-glycoprotein inhibitior	+	0.9055	90.55%
P-glycoprotein substrate	-	0.7259	72.59%
CYP3A4 substrate	+	0.7061	70.61%
CYP2C9 substrate	+	0.7825	78.25%
CYP2D6 substrate	+	0.8198	81.98%
CYP3A4 inhibition	-	0.8890	88.90%
CYP2C9 inhibition	-	0.9775	97.75%
CYP2C19 inhibition	-	0.9685	96.85%
CYP2D6 inhibition	-	0.8439	84.39%
CYP1A2 inhibition	-	0.9220	92.20%
CYP2C8 inhibition	+	0.6847	68.47%
CYP inhibitory promiscuity	-	0.9188	91.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6456	64.56%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9197	91.97%
Skin irritation	-	0.7975	79.75%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9085	90.85%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5326	53.26%
skin sensitisation	-	0.9041	90.41%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7459	74.59%
Acute Oral Toxicity (c)	III	0.7763	77.63%
Estrogen receptor binding	+	0.7570	75.70%
Androgen receptor binding	+	0.7006	70.06%
Thyroid receptor binding	+	0.6052	60.52%
Glucocorticoid receptor binding	+	0.8206	82.06%
Aromatase binding	+	0.6906	69.06%
PPAR gamma	+	0.6740	67.40%
Honey bee toxicity	-	0.7667	76.67%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8538	85.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.32%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	96.10%	95.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.06%	85.14%
CHEMBL240	Q12809	HERG	95.66%	89.76%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.43%	91.79%
CHEMBL2581	P07339	Cathepsin D	94.67%	98.95%
CHEMBL5747	Q92793	CREB-binding protein	94.53%	95.12%
CHEMBL2056	P21728	Dopamine D1 receptor	93.65%	91.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.50%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.13%	95.89%
CHEMBL4208	P20618	Proteasome component C5	90.56%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.33%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.35%	95.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.33%	92.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.47%	91.03%
CHEMBL3438	Q05513	Protein kinase C zeta	87.26%	88.48%
CHEMBL2535	P11166	Glucose transporter	86.98%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.58%	99.17%
CHEMBL261	P00915	Carbonic anhydrase I	86.49%	96.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.40%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.29%	89.50%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	86.01%	92.38%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.86%	83.14%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	83.58%	96.86%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.80%	90.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.68%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.63%	97.25%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.16%	82.38%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.07%	95.53%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.04%	93.99%
CHEMBL1907	P15144	Aminopeptidase N	81.03%	93.31%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.60%	93.40%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 9831996
• NPASS: NPC85508